4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid

C14H13F17N2O4S — CID 163324290

IUPAC4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H13F17N2O4S/c1-33(2)4-3-5(6(34)35)32-38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h5,32H,3-4H2,1-2H3,(H,34,35)
InChIKeyIBBXFNROEQQQEX-UHFFFAOYSA-N
MW628.30 g/mol
LogP4.28
Rot. Bonds13

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid (PubChem CID 163324290) has the molecular formula C14H13F17N2O4S and a molecular weight of 628.30 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid
PubChem CID163324290
Molecular FormulaC14H13F17N2O4S
Molecular Weight628.30 g/mol
Exact Mass628.03
IUPAC Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H13F17N2O4S/c1-33(2)4-3-5(6(34)35)32-38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h5,32H,3-4H2,1-2H3,(H,34,35)
InChIKeyIBBXFNROEQQQEX-UHFFFAOYSA-N
XLogP4.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Dimethylamino)-2-{[(perfluorobutyl)sulfonyl]amino}butanoic acid
CID 139596651
4-(Dimethylamino)-2-{[(perfluorohexyl)sulfonyl]amino}butanoic acid
CID 139596852
4-(Dimethylamino)-2-{[(perfluoropentyl)sulfonyl]amino}butanoic acid
CID 139597361
N-dimethylammoniocarboxypropyl-perfluoromethane sulfonamide
CID 138395173
N-dimethylammoniocarboxypropyl-perfluoroethane sulfonamide
CID 163324287
N-dimethylammoniocarboxypropyl-perfluoropropane sulfonamide
CID 163324288
N-dimethylammoniocarboxypropyl-perfluoroheptane sulfonamide
CID 163324289
N-dimethylammoniocarboxypropyl-perfluorononane sulfonamide
CID 163324291
N-dimethylammoniocarboxypropyl-perfluorodecane sulfonamide
CID 163324292
N-dimethylammoniocarboxypropyl-perfluoroundecane sulfonamide
CID 163324293
N-dimethylammoniocarboxypropyl-perfluorododecane sulfonamide
CID 163324294

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid (CID 163324290) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid is CN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid?
The InChIKey is IBBXFNROEQQQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F17N2O4S/c1-33(2)4-3-5(6(34)35)32-38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h5,32H,3-4H2,1-2H3,(H,34,35).
What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid has a molecular weight of 628.30 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butanoic acid is sourced from PubChem (CID 163324290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).